| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.681002100000000e+01 |
-1.681002100000000e+01 |
8.410000000000001e-06 |
0.000000000000000e+00 |
PASS |
| eigenvalue [2] |
-9.388555000000000e+00 |
-9.388555000000000e+00 |
4.690000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [3] |
-9.387470000000000e+00 |
-9.387470000000000e+00 |
4.690000000000000e-04 |
0.000000000000000e+00 |
PASS |
| eigenvalue [4] |
-9.386710000000001e+00 |
-9.386710000000001e+00 |
4.690000000000000e-04 |
0.000000000000000e+00 |
PASS |
| electrons-solvent int. energy |
2.222829400000000e-01 |
2.222829400000000e-01 |
1.110000000000000e-07 |
0.000000000000000e+00 |
PASS |
| nuclei-solvent int. energy |
-2.372987200000000e-01 |
-2.372987200000000e-01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| molecule-solvent int. energy |
-1.501578000000000e-02 |
-1.501578000000000e-02 |
7.510000000000000e-08 |
1.734723475976807e-18 |
PASS |
| electronic pol. charge |
-7.889902200000000e+00 |
-7.889902200000000e+00 |
3.940000000000000e-06 |
0.000000000000000e+00 |
PASS |
| nuclear pol. charge |
7.897282980000000e+00 |
7.897282980000000e+00 |
3.950000000000000e-07 |
0.000000000000000e+00 |
PASS |